(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

C23H34F6O4S — CID 23570098

About (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate

(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (PubChem CID 23570098) has the molecular formula C23H34F6O4S and a molecular weight of 520.58 g/mol. Its IUPAC name is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• PubChem CID: 23570098
• Molecular Formula: C23H34F6O4S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.21
• IUPAC Name: (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate
• SMILES: CCC(C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2
• InChI: InChI=1S/C23H34F6O4S/c1-4-18(34(31,32)33-20(3)10-13-5-6-16(20)7-13)19-12(2)17-9-14(19)8-15(17)11-21(30,22(24,25)26)23(27,28)29/h12-19,30H,4-11H2,1-3H3
• InChIKey: FTINLEBCVUWPTA-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The IUPAC name of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate (CID 23570098) is (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate.

What is the SMILES notation for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The canonical SMILES for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is CCC(C1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C)S(=O)(=O)OC1(C)CC2CCC1C2.

What is the InChIKey of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

The InChIKey is FTINLEBCVUWPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F6O4S/c1-4-18(34(31,32)33-20(3)10-13-5-6-16(20)7-13)19-12(2)17-9-14(19)8-15(17)11-21(30,22(24,25)26)23(27,28)29/h12-19,30H,4-11H2,1-3H3.

What are the key properties of (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate?

(2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate has a molecular weight of 520.58 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-bicyclo[2.2.1]heptanyl) 1-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propane-1-sulfonate is sourced from PubChem (CID 23570098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).